N-{[7-(5-fluoro-1H-indole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 328661
• 分子式: C27H23FN4O4
• 平均质量: 486.4943232
• 单一同位素质量: 486.17033346
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4cc5c(OCO5)cc4)c(nc3)C)CC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H23FN4O4/c1-15-21(12-30-26(33)16-2-5-24-25(10-16)36-14-35-24)20-6-7-32(13-18(20)11-29-15)27(34)23-9-17-8-19(28)3-4-22(17)31-23/h2-5,8-11,31H,6-7,12-14H2,1H3,(H,30,33)
• InChIKey: VVWCLTNGEPWUKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-fluoro-1H-indole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-(5-fluoro-1H-indole-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({7-[(5-fluoro-1H-indol-2-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.390396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.361992
• LogD (pH = 7.4): 2.530109
• Log P: 2.5327857
• 摩尔折射率: 130.8216 cm^3
• 极化性: 50.025543 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -6.62
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 4